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Compound Detail

CHEMBL85014

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COc1cc(C(=O)c2cc3c(cc2N)OCO3)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85014
Phase Preclinical
Structure Type MOL
InChI Key OCTDJRXQBHUAMS-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
2.25
ALogP
7
HBA
1
HBD
89.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO6
MW 331.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.10

Activity Summary

IC50 10 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 6.47 6.47 338.0 1
HONE1 cell line
CHEMBL614830
 IC50 6.44 6.44 361.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 6.42 6.255 377.0 2
Molecular identity unknown
CHEMBL612546
 IC50 6.3 6.29 500.0 2
DLD-1
CHEMBL614285
 IC50 6.3 6.3 503.0 1
DU-145
CHEMBL613508
 IC50 6.19 6.19 639.0 1
MCF7
CHEMBL387
 IC50 6.14 6.14 726.0 1
HA22T cell line
CHEMBL614807
 IC50 6.11 6.11 769.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 338.0 nM 6.47 Cell growth inhibition against colo 205 human colon cancer cells using tetrazoli... 12036364
HONE1 cell line IC50 = 361.0 nM 6.44 Cell growth inhibition against Hone-1 human NPC cancer cells using MTS assay 12036364
MES-SA/Dx5 IC50 = 377.0 nM 6.42 Cell growth inhibition against,MES-SA/DX5 human uterine cancer cells using MTS a... 12036364
Molecular identity unknown IC50 = 500.0 nM 6.3 Cell growth inhibition against NUGC3 human stomach cancer cells using MTS assay 12036364
DLD-1 IC50 = 503.0 nM 6.3 Cell growth inhibition against DLD-1 human colon cancer cells using MTS assay 12036364
Molecular identity unknown IC50 = 529.0 nM 6.28 Cell growth inhibition against HR, human gastric cancer cells using MTS assay 12036364
DU-145 IC50 = 639.0 nM 6.19 Cell growth inhibition against DU-145 human prostate cancer cells using MTS assa... 12036364
MCF7 IC50 = 726.0 nM 6.14 Cell growth inhibition against MCF-7 human breast cancer cells using MTS assay 12036364
HA22T cell line IC50 = 769.0 nM 6.11 Cell growth inhibition against HA22T human liver cancer cells using MTS assay 12036364
MES-SA/Dx5 IC50 = 820.0 nM 6.09 Cell growth inhibition against MES-SA human uterine cancer cells using MTS assay 12036364

Literature References

PubMed DOI Target Context # Activities
12036364 10.1021/jm010365+ Molecular identity unknown 2
12036364 10.1021/jm010365+ MES-SA/Dx5 2
12036364 10.1021/jm010365+ COLO 205 1
12036364 10.1021/jm010365+ HA22T cell line 1
12036364 10.1021/jm010365+ DLD-1 1
12036364 10.1021/jm010365+ MCF7 1
12036364 10.1021/jm010365+ DU-145 1
12036364 10.1021/jm010365+ HONE1 cell line 1

Data from ChEMBL 36 via Core Engine